sc_UKS man page

sc::UKS — This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

Synopsis

#include <uks.h>

Inherits sc::UnrestrictedSCF.

Public Member Functions

UKS (StateIn &)

UKS (const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
void two_body_energy (double &ec, double &ex)

int value_implemented () const
Information about the availability of values, gradients, and hessians.
int gradient_implemented () const

Protected Member Functions

void ao_fock (double accuracy)

double scf_energy ()

Ref< SCExtrapData > extrap_data ()

void two_body_deriv (double *)

void init_vector ()

void done_vector ()

Protected Attributes

Ref< DenIntegrator > integrator_

Ref< DenFunctional > functional_

RefSymmSCMatrix vaxc_

RefSymmSCMatrix vbxc_

double exc_

Additional Inherited Members

Detailed Description

This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.

Constructor & Destructor Documentation

sc::UKS::UKS (const Ref< KeyVal > &)

This KeyVal constructor reads the following keywords:

integrator
Specifies the DenIntegrator that will be used to integrate the density functional. The default is RadialAngularIntegrator.
functional
Specifies the DenFunctional that will be used to compute the exchange/correlation contribution. This is no default.

Member Function Documentation

void sc::UKS::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::MolecularEnergy.

int sc::UKS::value_implemented () const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC